(5-{1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}furan-2-yl)methanol

• ChemBase编号: 466793
• 分子式: C20H19N3O2S
• 平均质量: 365.44876
• 单一同位素质量: 365.11979786
• SMILES: c1(c2oc(cc2)CO)c(ncn1CCc1c(ncs1)C)c1ccccc1
• Canonical SMILES: OCc1ccc(o1)c1n(cnc1c1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C20H19N3O2S/c1-14-18(26-13-22-14)9-10-23-12-21-19(15-5-3-2-4-6-15)20(23)17-8-7-16(11-24)25-17/h2-8,12-13,24H,9-11H2,1H3
• InChIKey: YSAWAAIYKYWKIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}furan-2-yl)methanol
• IUPAC传统名: (5-{3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-phenylimidazol-4-yl}furan-2-yl)methanol
• 别名: (5-{1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.743903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.777557
• LogD (pH = 7.4): 2.826719
• Log P: 2.8273888
• 摩尔折射率: 101.8337 cm^3
• 极化性: 41.020836 Å^3
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.27
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 6